MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00803031

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(CCCn1nnc2c1cccc2)c1ccc(cc1OC)CC=C

InChI:

InChI=1/C19H21N3O2/c1-3-7-15-10-11-18(19(14-15)23-2)24-13-6-12-22-17-9-5-4-8-16(17)20-21-22/h3-5,8-11,14H,1,6-7,12-13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0432 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.61915	SlogP: 3.90387	Reactive groups: 0

Topological Properties
Globularity: 0.0498756	Sterimol/B1: 2.43768	Sterimol/B2: 3.87216	Sterimol/B3: 4.71581
Sterimol/B4: 7.70226	Sterimol/L: 19.2047

Surface and Volume Properties
Accessible surface: 627.212	Positive charged surface: 402.161	Negative charged surface: 225.05	Volume: 325.375
Hydrophobic surface: 506.513	Hydrophilic surface: 120.699

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.